抄録
In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.
| 元の言語 | English |
|---|---|
| ページ（範囲） | 2537-2542 |
| ページ数 | 6 |
| ジャーナル | Materials Transactions |
| 巻 | 42 |
| 発行部数 | 12 |
| 出版物ステータス | Published - 2001 12 |
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ASJC Scopus subject areas
- Materials Science(all)
- Metals and Alloys
これを引用
Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method. / Hirota, Mitsuhito; Araki, Takashi; Fuwa, Akio.
：: Materials Transactions, 巻 42, 番号 12, 12.2001, p. 2537-2542.研究成果: Article
}
TY - JOUR
T1 - Catalytic roles of copper on chlorination of precursor phenol for dioxins using ab initio molecular orbital method
AU - Hirota, Mitsuhito
AU - Araki, Takashi
AU - Fuwa, Akio
PY - 2001/12
Y1 - 2001/12
N2 - In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.
AB - In this study, we have clarified the chlorination mechanism of precursor phenol in the homogeneous and heterogeneous phase using ab initio molecular orbital calculation. Simultaneously, we have analyzed the catalytic roles of copper on this chlorination reaction. The results obtained in this study are as follows: (1) the chlorination of precursor phenol in the homogeneous phase progresses via the direct condensation of phenol and Cl2, whereby desorbing HCl, (2) the chlorination of precursor phenol in the heterogeneous phase occurs via the adsorption and surface reaction of precursor phenol. The catalytic role of copper on the chlorination of precursor phenol is that Cl-Cl bond strength is weakened due to the back donation from copper surface.
KW - Ab initio molecular orbital calculation
KW - Catalyst
KW - Copper
KW - Dioxins
UR - http://www.scopus.com/inward/record.url?scp=0035717912&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0035717912&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0035717912
VL - 42
SP - 2537
EP - 2542
JO - Materials Transactions
JF - Materials Transactions
SN - 1345-9678
IS - 12
ER -